2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile

C22H26N6O2S — CID 164575224

IUPAC2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile
SMILESN#CCC1CCCN(Nc2c(N)cnc3c2ccn3S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26N6O2S/c23-11-8-17-7-4-12-27(13-9-17)26-21-19-10-14-28(22(19)25-15-20(21)24)31(29,30)16-18-5-2-1-3-6-18/h1-3,5-6,10,14-15,17H,4,7-9,12-13,16,24H2,(H,25,26)
InChIKeySASSJLZYOLVTFZ-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.34
Rot. Bonds6

About 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile

2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile (PubChem CID 164575224) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile
PubChem CID164575224
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile
SMILESN#CCC1CCCN(Nc2c(N)cnc3c2ccn3S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H26N6O2S/c23-11-8-17-7-4-12-27(13-9-17)26-21-19-10-14-28(22(19)25-15-20(21)24)31(29,30)16-18-5-2-1-3-6-18/h1-3,5-6,10,14-15,17H,4,7-9,12-13,16,24H2,(H,25,26)
InChIKeySASSJLZYOLVTFZ-UHFFFAOYSA-N
XLogP3.34
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile (CID 164575224) is 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile is N#CCC1CCCN(Nc2c(N)cnc3c2ccn3S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile?
The InChIKey is SASSJLZYOLVTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c23-11-8-17-7-4-12-27(13-9-17)26-21-19-10-14-28(22(19)25-15-20(21)24)31(29,30)16-18-5-2-1-3-6-18/h1-3,5-6,10,14-15,17H,4,7-9,12-13,16,24H2,(H,25,26).
What are the key properties of 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile?
2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile has a molecular weight of 438.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-amino-1-benzylsulfonylpyrrolo[2,3-b]pyridin-4-yl)amino]azepan-4-yl]acetonitrile is sourced from PubChem (CID 164575224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).